3-(3-methoxyphenyl)-3-(trifluoromethyl)-3H-diazirine

• ChemBase ID: 173139
• Molecular Formular: C9H7F3N2O
• Molecular Mass: 216.1598896
• Monoisotopic Mass: 216.05104751
• SMILES: c1ccc(cc1C1(N=N1)C(F)(F)F)OC
• Canonical SMILES: COc1cccc(c1)C1(N=N1)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c1-15-7-4-2-3-6(5-7)8(13-14-8)9(10,11)12/h2-5H,1H3
• InChIKey: UKSNCZYTAMEFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-3-(trifluoromethyl)-3H-diazirine
• IUPAC Traditional name: 3-(3-methoxyphenyl)-3-(trifluoromethyl)diazirine
• Synonyms: 3-[3-Methoxyphenyl]-3-(trifluoromethyl)diazirine; 3-(3-Methoxyphenyl)-3-(trifluoromethyl)-3H-diazirine

Database IDs

• CAS Number: 205485-24-1
• PubChem SID: 164229049
• PubChem CID: 10465882

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1060016
• LogD (pH = 7.4): 3.1060016
• Log P: 3.1060016
• Molar Refractivity: 46.1955 cm^3
• Polarizability: 16.962523 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Light Yellow Oil

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M266350

A photoaffinity reagent.

REFERENCES

• Hatanaka, Y. et al: Bioorg. Med. Chem., 2, 1367 (1994)
• Hatanaka, Y. et al: J. Org. Chem., 59, 383 (1994)
• Hatanaka, Y. et al: Bioorg. Med. Chem. 2, 1367 (1994)